From 3cd136861c68b8c24cc653c903c620d55be4b294 Mon Sep 17 00:00:00 2001 From: Andreas Maunz Date: Mon, 2 Apr 2012 09:18:14 +0200 Subject: Remove PC descriptor --- java/docs/literature.html | 44 -------------------------------------------- 1 file changed, 44 deletions(-) delete mode 100644 java/docs/literature.html (limited to 'java/docs/literature.html') diff --git a/java/docs/literature.html b/java/docs/literature.html deleted file mode 100644 index c414bd9..0000000 --- a/java/docs/literature.html +++ /dev/null @@ -1,44 +0,0 @@ -Article (bk02), M. Böhm & G. Klebe, Development of New Hydrogen--Bond Descriptors and Their Application to Comparative Molecular Field Analyses , J. Med. Chem., 2002 , 45 , 1585-1597. -Article (bmv84), P. Broto; G. Moreau & C. Vandycke, Molecular Structures: Perception, Autocorrelation Descriptor and SAR Studies , Eur. J. Med. Chem., 1984 , 19 , 66-70. -Book (br90), D. Bonchev & D. H. Rouvray, D. Bonchev & D. H. Rouvray (ed.), Chemical Graph Theory: Introduction and Fundamentals , Gordon and Breach Science Publishers, 1990 , 1. -Article (bs93), B.L.Bush & R.P.Sheridan, PATTY: A Programmable Atom Typer and Language for Automatic Classification of Atoms in Molecular Databases. , J. Chem. Inf. Comput. Sci., 1993 , 33 , 756-762. -Inbook (clr98bfs), T. H. Cormen; C. E. Leiserson & R. L. Rivest, Introduction to Algorithms , 23.2, MIT--Press, 1998 , 469-477. -Inbook (clr98complexity), T. H. Cormen; C. E. Leiserson & R. L. Rivest, Introduction to Algorithms , 2, MIT--Press, 1998 , 23-41. -Inbook (clr98dfs), T. H. Cormen; C. E. Leiserson & R. L. Rivest, Introduction to Algorithms , 23.3, MIT--Press, 1998 , 477-483. -Incollection (dhl90), A.N. Davies; H. Hilling & M. Linscheid, J. Gasteiger (ed.), JCAMP--DX, a standard ? , Springer--Verlag, 1990 , 147-156. -Article (dl93), A. N. Davies & P. Lampen, JCAMP--DX for NMR , Appl. Spec., 1993 , 47 , 1093-1099. -Article (dw88), R. S. Mc Donald & Paul A. Wilks, JCAMP--DX: A Standard Form for Exchange of Infrared Spectra in Computer Readable Form , Appl. Spec., 1988 , 42 , 151-162 . Article (ers00), P. Ertl; B. Rohde & P. Selzer, Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties , J. Med. Chem. 2000, 43, 3714-3717, 2000 , 43 , 3714-3717. -Article (fig96), J. Figueras, Ring Perception Using Breadth--First Search , J. Chem. Inf. Comput. Sci., 1996 , 36 , 986-991. -Article (ghhjs91), J. Gasteiger; B. M. P. Hendriks; P. Hoever; C. Jochum & H. Somberg, JCAMP--CS: A Standard Format for Chemical Structure Information in Computer Readable Form , Appl. Spec., 1991 , 45 , 4-11. -Article (gm78), J. Gasteiger & M. Marsili, A New Model for Calculating Atomic Charges in Molecules , Tetrahedron Lett., 1978 , 3181-3184. -Article (gmrw01), G. V. Gkoutos; P. Murray--Rust; S. Rzepa & M. Wright, Chemical Markup, XML, and the World--Wide Web. 3. Toward a Signed Semantic Chemical Web of Trust , J. Chem. Inf. Comput. Sci., 2001 , 41 , 1295-1300 . DOI: 10.1021/ci000406v. -Article (gwb98), J. Gillet; P. Willett & J. Bradshaw, Identification of Biological Activity Profiles Using Substructural Analysis and Genetic Algorithms , J. Chem. Inf. Comput. Sci., 1998 , 38 , 165-179. -Article (gxsb00), L. Xue; F. L. Stahura; J. W. Godden & J. Bajorath, Searching for molecules with similar biological activity: analysis by fingerprint profiling , Pac. Symp. Biocomput., 2000 , 8 , 566-575. -Misc (jwd00), C. A. James; D. Weininger & J. Delany, Daylight Theory Manual. -Article (lhdl94), P. Lampen; H. Hillig; A. N. Davies & Michael Linscheid, JCAMP--DX for Mass Spectrometry , Appl. Spec., 1994 , 48 , 1545-1552. -Article (lldf01), C. A. Lipinski; F. Lombardo; B. W. Dominy & P. J. Feeney, Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings , Adv. Drug Delivery Reviews, 2001 , 46 , 3-26. -Misc (mdlMolFormat), MDL Information Systems, Inc., MDL CTfile Formats. -Article (ml91), E. C. Meng & R. A. Lewis, Determination of Molecular Topology and Atomic Hybridisation States from Heavy Atom Coordinates , J. Comp. Chem., 1991 , 12 , 891-898. -Article (mor65), H. L. Morgan, The Generation of a Unique Machine Description for Chemical Structures -- A Technique Developed at Chemical Abstracts Service. , J. Chem. Doc., 1965 , 5 , 107-113. -Article (mr01), P. Murray--Rust & H. S. Rzepa, Chemical Markup, XML and the World--Wide Web. 2. Information Objects and the CMLDOM , J. Chem. Inf. Comput. Sci., 2001 , 41 , 1113-1123 . DOI: 10.1021/ci000404a. -Article (mr03), P. Murray--Rust & H. S. Rzepa, Chemical Markup, XML and the World--Wide Web. 4. CML Schema , J. Chem. Inf. Comput. Sci., 2003 , 43 , 757-772 . DOI: 10.1021/ci0256541. -Article (mrww04), P. Murray--Rust; H. S. Rzepa; J. Williamson & E. L. Willighagen, Chemical Markup, XML and the World--Wide Web. 5. Applications of Chemical Metadata in RSS Aggregators , J. Chem. Inf. Comput. Sci., 2004 , 44 , 462-469 . DOI: 10.1021/ci034244p. -Article (odtl01), T. I. Oprea; A. M. Davis; S. J. Teague & P. D. Leeson, Is There a Difference between Leads and Drugs? A Historical Perspective , J. Chem. Inf. Comput. Sci., 2001 , 41 , 1308-1315 . DOI: 10.1021/ci010366a. -Misc (pdbFormat), Protein Data Bank (PDB) File Format , 2002. -Misc (povray), POV--Team, Persistence of Vision Raytracer (POVRay). -Article (rr99b), P. Murray--Rust & H. S. Rzepa, Chemical Markup, XML, and the Worldwide Web. 1. Basic Principles , J. Chem. Inf. Comput. Sci., 1999 , 39 , 928-942 . DOI: 10.1021/ci990052b. -Manual (smarts), Daylight Chemical Information Systems, Inc., Smiles ARbitrary Target Specification (SMARTS). -Manual (smilesFormat), Daylight Chemical Information Systems, Inc., Simplified Molecular Input Line Entry System (SMILES). -Manual (sybylmol2), Tripos, Tripos Mol2 File Format. -Inbook (tc00kiershape), R. Todeschini & V. Consonni, Handbook of Molecular Descriptors , K, Wiley--VCH, 2000 , 248-250. -Inbook (tc00zagrebgroup), R. Todeschini & V. Consonni, Handbook of Molecular Descriptors , Z, Wiley--VCH, 2000 , 509. -Book (tri92), N. Trinajsti, Chemical Graph Theory , CRC Press, Florida, U.S.A., 1992. -Article (wc99), S. A. Wildman & G. M. Crippen, Prediction of Physicochemical Parameters by Atomic Contributions , J. Chem. Inf. Comput. Sci., 1999 , 39 , 868-873. -Article (wei88), D. Weininger, SMILES, a Chemical Language for Information Systems. 1. Introduction to Methodology and Encoding Rules. , J. Chem. Inf. Comput. Sci., 1988 , 28 , 31-36. -Article (wfz04a), Wegner, J. K.; Fröhlich, H. & Zell, A., Feature selection for Descriptor based Classification Models. 1. Theory and GA--SEC Algorithm , J. Chem. Inf. Comput. Sci., 2004 , 44 . DOI: 10.1021/ci0342324. -Article (wfz04b), J. K. Wegner; H. Fröhlich & A. Zell, Feature selection for Descriptor based Classification Models. 2. Human Intestinal Absorption (HIA) , J. Chem. Inf. Comput. Sci., 2004 , 44 . DOI: 10.1021/ci034233w. -Article (wil01), E. L. Willighagen, Processing CML Conventions in Java , Internet Journal of Chemistry, 2001 , 4 , 4. -Article (www89), D. Weininger; A. Weininger & J. L. Weininger, Algorithm for generation of unique SMILES notation , J. Chem. Inf. Comput. Sci., 1989 , 29 , 97-101. -Article (wy96), W. P. Walters & S. H. Yalkowsky, ESCHER--A Computer Program for the Determination of External Rotational Symmetry Numbers from Molecular Topology , J. Chem. Inf. Comput. Sci., 1996 , 36 , 1015-1017. -Article (wz03), Wegner, J. K. & Zell, A., Prediction of Aqueous Solubility and Partition Coefficient Optimized by a Genetic Algorithm Based Descriptor Selection Method , J. Chem. Inf. Comput. Sci., 2003 , 43 , 1077-1084 . DOI: 10.1021/ci034006u. -Inbook (zup89c), J. Zupan, Algorithms for Chemists , Wiley, 1989 , 102-142 . \ No newline at end of file -- cgit v1.2.3